DOI: 10.1063/1.451251. Static dipole polarizabilities of Li2, Na2, and K2

Static dipole polarizabilities of Li2, Na2, and K2

10.1063/1.451251

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Static dipole polarizability functions (α∥ and α⊥) and thermally averaged isotropic polarizabilities (α) of Li2, Na2, and K2 in their electronic ground states have been obtained from all-electron SCF+valence CI calculations which include core polarization effects by use of an effective potential. As a function of internuclear separation, α⊥ shows a monotonic increase in all three cases while α∥ exhibits a pronounced maximum at about 1.5 Re. For T=300 K, we find α(Li2)=214, α(Na2)=262, and α(K2)=477 a.u. Our results, to which we attribute an uncertainty of 2%, support the measured value for the average polarizability of Li2 [R. W. Molof et al., J. Chem. Phys. 61, 1816 (1974)] but disagree with their results for Na2 and K2. For these dimers, Molof ’s mean experimental values appear to be in error by 33% and 18%, respectively.

Bibliography

MÃ¼ller, W., & Meyer, W. (1986). Static dipole polarizabilities of Li2, Na2, and K2. The Journal of Chemical Physics, 85(2), 953â957.

Authors 2

Wolfgang Müller (first)
Wilfried Meyer (additional)

References 32 Referenced 51

{'key': '2024021003350062800_r1', 'first-page': '1', 'volume': '13', 'year': '1977', 'journal-title': 'Adv. At. Mol. Phys.'} / Adv. At. Mol. Phys. (1977)
10.1103/PhysRevA.10.1131 / Phys. Rev. A (1974)
10.1103/PhysRevA.10.1141 / Phys. Rev. A (1974)
10.1103/PhysRevA.10.1924 / Phys. Rev. A (1974)
10.1103/PhysRevA.14.1572 / Phys. Rev. A (1976)
10.1063/1.1682180 / J. Chem. Phys. (1974)
10.1063/1.1840870 / J. Chem. Phys. (1967)
10.1080/00268977600100651 / Mol. Phys. (1976)
10.1016/0009-2614(82)83526-4 / Chem. Phys. Lett. (1982)
10.1063/1.442892 / J. Chem. Phys. (1982)
10.1103/PhysRevA.13.13 / Phys. Rev. A (1976)
10.1103/PhysRevA.14.915 / Phys. Rev. A (1976)
{'key': '2024021003350062800_r11a'}
10.1016/0301-0104(77)89039-3 / Chem. Phys. (1977)
10.1088/0022-3700/12/16/021 / J. Phys. B (1979)
{'key': '2024021003350062800_r14'}
10.1063/1.446789 / J. Chem. Phys. (1984)
10.1103/PhysRevA.31.2785 / Phys. Rev. A (1985)
10.1063/1.445962 / J. Chem. Phys. (1983)
10.1063/1.447083 / J. Chem. Phys. (1984)
10.1063/1.447084 / J. Chem. Phys. (1984)
10.1016/0301-0104(85)85022-9 / Chem. Phys. (1985)
{'key': '2024021003350062800_r21'}
10.1016/0009-2614(85)87153-0 / Chem. Phys. Lett. (1985)
10.1016/0009-2614(84)85005-8 / Chem. Phys. Lett. (1984)
{'key': '2024021003350062800_r24'}
10.1063/1.432551 / J. Chem. Phys. (1976)
10.1063/1.1701512 / J. Chem. Phys. (1965)
{'key': '2024021003350062800_r27'}
10.1063/1.436117 / J. Chem. Phys. (1978)
{'key': '2024021003350062800_r29'}
10.1016/0022-2852(85)90009-8 / J. Mol. Spectrosc. (1985)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:02 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:53 p.m.)
Indexed	4 months, 3 weeks ago (April 4, 2025, 1:45 p.m.)
Issued	39 years, 1 month ago (July 15, 1986)
Published	39 years, 1 month ago (July 15, 1986)
Published Print	39 years, 1 month ago (July 15, 1986)

Funders 0

None

BibTeX

@article{M_ller_1986, title={Static dipole polarizabilities of Li2, Na2, and K2}, volume={85}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.451251}, DOI={10.1063/1.451251}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Müller, Wolfgang and Meyer, Wilfried}, year={1986}, month=jul, pages={953–957} }

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